(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol

C22H29NO2 — CID 151514634

IUPAC(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CCCCc1ccc(C)cc1)C[C@@H]2O
InChIInChI=1S/C22H29NO2/c1-17-6-8-18(9-7-17)5-3-4-13-23-14-12-19-15-20(25-2)10-11-21(19)22(24)16-23/h6-11,15,22,24H,3-5,12-14,16H2,1-2H3/t22-/m0/s1
InChIKeyPTFAHANSAFSDAN-QFIPXVFZSA-N
MW339.48 g/mol
LogP3.92
Rot. Bonds6

About (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol

(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol (PubChem CID 151514634) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol.

Molecular Properties

Compound Name(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol
PubChem CID151514634
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CCCCc1ccc(C)cc1)C[C@@H]2O
InChIInChI=1S/C22H29NO2/c1-17-6-8-18(9-7-17)5-3-4-13-23-14-12-19-15-20(25-2)10-11-21(19)22(24)16-23/h6-11,15,22,24H,3-5,12-14,16H2,1-2H3/t22-/m0/s1
InChIKeyPTFAHANSAFSDAN-QFIPXVFZSA-N
XLogP3.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 140904779
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 52949731
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 163017135
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol;hydrochloride
CID 162061488
3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 52943720
2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one
CID 142184807
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-1-ol
CID 116995680
7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 122468703
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
1-[2-(4-methoxyphenyl)ethyl]azetidin-3-ol
CID 63282641
1-(5-methoxy-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
CID 110714096

Frequently Asked Questions

What is the IUPAC name of (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The IUPAC name of (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol (CID 151514634) is (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol.
What is the SMILES notation for (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The canonical SMILES for (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol is COc1ccc2c(c1)CCN(CCCCc1ccc(C)cc1)C[C@@H]2O.
What is the InChIKey of (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The InChIKey is PTFAHANSAFSDAN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29NO2/c1-17-6-8-18(9-7-17)5-3-4-13-23-14-12-19-15-20(25-2)10-11-21(19)22(24)16-23/h6-11,15,22,24H,3-5,12-14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol has a molecular weight of 339.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol is sourced from PubChem (CID 151514634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).